| General Information | |
|---|---|
| ZINC ID | ZINC000064560683 |
| Molecular Weight (Da) | 452 |
| SMILES | COc1cccc2c(C(=O)N3C[C@H]4CCCN4C[C@H]3CC(C)C)cn(CC3CCCCC3)c12 |
| Molecular Formula | C28N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.857 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 5.744 |
| Activity (Ki) in nM | 316.228 |
| Polar Surface Area (PSA) | 37.71 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.88418567 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.42 |
| Xlogp3 | 5.86 |
| Wlogp | 4.8 |
| Mlogp | 3.8 |
| Silicos-it log p | 4.29 |
| Consensus log p | 4.63 |
| Esol log s | -6.07 |
| Esol solubility (mg/ml) | 0.000383 |
| Esol solubility (mol/l) | 0.00000084 |
| Esol class | Poorly sol |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 0.00017 |
| Ali solubility (mol/l) | 0.00000037 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 0.00107 |
| Silicos-it solubility (mol/l) | 0.00000236 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.52 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.629 |
| Logd | 4.83 |
| Logp | 6.317 |
| F (20%) | 0.409 |
| F (30%) | 0.061 |
| Mdck | - |
| Ppb | 94.19% |
| Vdss | 1.436 |
| Fu | 2.44% |
| Cyp1a2-inh | 0.08 |
| Cyp1a2-sub | 0.907 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.932 |
| Cl | 4.692 |
| T12 | 0.025 |
| H-ht | 0.995 |
| Dili | 0.926 |
| Roa | 0.082 |
| Fdamdd | 0.348 |
| Skinsen | 0.764 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.829 |
| Bcf | 1.347 |
| Igc50 | 5.074 |
| Lc50 | 4.814 |
| Lc50dm | 5.142 |
| Nr-ar | 0.162 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.08 |
| Nr-aromatase | 0.032 |
| Nr-er | 0.359 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.529 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.396 |
| Sr-p53 | 0.029 |
| Vol | 487.45 |
| Dense | 0.926 |
| Flex | 0.259 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.577 |
| Synth | 3.438 |
| Fsp3 | 0.679 |
| Mce-18 | 95.936 |
| Natural product-likeness | -0.621 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |